MMsINC Database Search


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MMsINC code: MMs03704985

Type: Ionized
Formula: C₁₂H₁₇O₄-

SMILES:

OC(=O)\C=C/C1(CCC(C(=O)[O-])C1(C)C)C

InChI:

InChI=1/C12H18O4/c1-11(2)8(10(15)16)4-6-12(11,3)7-5-9(13)14/h5,7-8H,4,6H2,1-3H3,(H,13,14)(H,15,16)/p-1/b7-5-/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.209 kcal/mol

Physical Properties
Molecular Weight: 225.264 g/mol	logS: -2.78816	SlogP: 0.8196	Reactive groups: 0

Topological Properties
Globularity: 0.287225	Sterimol/B1: 2.25657	Sterimol/B2: 2.40701	Sterimol/B3: 5.4847
Sterimol/B4: 5.56467	Sterimol/L: 12.5109

Surface and Volume Properties
Accessible surface: 406.382	Positive charged surface: 241.951	Negative charged surface: 164.431	Volume: 219.5
Hydrophobic surface: 210.195	Hydrophilic surface: 196.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03704984
PUBCHEM-ZINC06394539